Computer study of physical properties of silicon nanostructures
- Russian Academy of Sciences, Institute of Industrial Ecology, Ural Division (Russian Federation)
The method of molecular dynamics is applied to the study of variations in the physical properties of vitreous and amorphous silicon nanoparticles when heated from 300 to 1700 K. The nanoparticles consist of 300, 400, and 500 atoms. The energy and the average length of the Si-Si bond are calculated, and the average number of bonds per atom is determined. Thermally induced strains tend to change the distribution of the excess potential energy among the concentric layers in the nanoparticles. It is shown that, energetically, the most preferential layer is the middle spherical layer of the 'warm' nanoparticle. The temperature behavior of the radial and tangential components of the atomic mobility coefficient in the concentric layers is considered. It is established that there is a liquid layer at the nanoparticle surface in the vicinity of the transition to melting. The vitrified Si{sub n} nanoparticles are kinetically more stable than the similar-sized amorphous particles.
- OSTI ID:
- 21088440
- Journal Information:
- Semiconductors, Vol. 41, Issue 2; Other Information: DOI: 10.1134/S1063782607020157; Copyright (c) 2007 Nauka/Interperiodica; Article Copyright (c) 2007 Pleiades Publishing, Ltd; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7826
- Country of Publication:
- United States
- Language:
- English
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